[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate

C33H58NO8P — CID 70401434

IUPAC[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCCC[n+]1ccccc1)OC(=O)CC(C)=O
InChIInChI=1S/C33H58NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-39-29-32(42-33(36)28-31(2)35)30-41-43(37,38)40-27-22-25-34-23-19-18-20-24-34/h18-20,23-24,32H,3-17,21-22,25-30H2,1-2H3
InChIKeySUMOOVRHBUVANE-UHFFFAOYSA-N
MW627.80 g/mol
LogP7.03
Rot. Bonds30

About [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate

[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate (PubChem CID 70401434) has the molecular formula C33H58NO8P and a molecular weight of 627.80 g/mol. Its IUPAC name is [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate.

Molecular Properties

Compound Name[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate
PubChem CID70401434
Molecular FormulaC33H58NO8P
Molecular Weight627.80 g/mol
Exact Mass627.39
IUPAC Name[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCCC[n+]1ccccc1)OC(=O)CC(C)=O
InChIInChI=1S/C33H58NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-39-29-32(42-33(36)28-31(2)35)30-41-43(37,38)40-27-22-25-34-23-19-18-20-24-34/h18-20,23-24,32H,3-17,21-22,25-30H2,1-2H3
InChIKeySUMOOVRHBUVANE-UHFFFAOYSA-N
XLogP7.03
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 70459452
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 177398037
hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
(3-hexadecoxy-2-pentanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138298511
(2-hexanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165188809
[(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923766
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531
[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87401997

Frequently Asked Questions

What is the IUPAC name of [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate?
The IUPAC name of [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate (CID 70401434) is [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate.
What is the SMILES notation for [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate?
The canonical SMILES for [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCCC[n+]1ccccc1)OC(=O)CC(C)=O.
What is the InChIKey of [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate?
The InChIKey is SUMOOVRHBUVANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-39-29-32(42-33(36)28-31(2)35)30-41-43(37,38)40-27-22-25-34-23-19-18-20-24-34/h18-20,23-24,32H,3-17,21-22,25-30H2,1-2H3.
What are the key properties of [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate?
[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate has a molecular weight of 627.80 g/mol, XLogP of 7.03, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate is sourced from PubChem (CID 70401434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).